Crystallography Open Database

Information card for entry 4103225

Preview

Coordinates	4103225.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H44 B N6 Nb O2
Calculated formula	C28 H44 B N6 Nb O2
SMILES	C1(C)(C)C(C(=C(C)[Nb]23([n]4c(C)cc(C)n4[BH](n4c(cc(C)[n]24)C)n2c(cc(C)[n]32)C)(O1)=O)C)CC=C(C)C
Title of publication	C-H Bond Activation of Benzene by Unsaturated η2-Cyclopropene and η2-Benzyne Complexes of Niobium
Authors of publication	Cédric Boulho; Pascal Oulié; Laure Vendier; Michel Etienne; Véronique Pimienta; Abel Locati; Fabienne Bessac; Feliu Maseras; Dimitrios A. Pantazis; John E. McGrady
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	14239 - 14250
a	31.593 ± 0.003 Å
b	10.0459 ± 0.0006 Å
c	27.465 ± 0.002 Å
α	90°
β	113.036 ± 0.01°
γ	90°
Cell volume	8021.8 ± 1.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0846
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1455
Goodness-of-fit parameter for all reflections included in the refinement	0.867
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178778 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/32.	4103225.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103225.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103225.cif
26183	2011-09-19	../uploads/cif-deposit/cod/cif Adding structures of 4103225 via cif-deposit CGI script.	4103225.cif